Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 7jmm.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "c8585ef15b0cd58e0d8cbd7efe033f4b",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 38.126,
    "b": 95.494,
    "c": 117.374,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.560],
    "number_observations": 43951,
    "number_observations_unique": 7236,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.148
      },
      {
        "type": "R(meas)",
        "value": 0.161
      },
      {
        "type": "R(pim)",
        "value": 0.079
      },
      {
        "type": "I/SigI",
        "value": 5.200
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 6.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.600,2.560],
      "number_observations_unique": 350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.765
        },
        {
          "type": "R(meas)",
          "value": 0.839
        },
        {
          "type": "R(pim)",
          "value": 0.710
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 5.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.435
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.600],
      "number_observations_unique": 343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.525
        },
        {
          "type": "R(meas)",
          "value": 0.575
        },
        {
          "type": "R(pim)",
          "value": 0.804
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.571
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.650],
      "number_observations_unique": 360,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.467
        },
        {
          "type": "R(pim)",
          "value": 0.561
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 5.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.687
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.700],
      "number_observations_unique": 344,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "R(meas)",
          "value": 0.357
        },
        {
          "type": "R(pim)",
          "value": 0.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.908
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.760],
      "number_observations_unique": 346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "R(meas)",
          "value": 0.293
        },
        {
          "type": "R(pim)",
          "value": 0.487
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.726
        }
      ]
    },
    {
      "resolution_limits": [2.880,2.820],
      "number_observations_unique": 373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.208
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "R(pim)",
          "value": 0.338
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        },
        {
          "type": "CC(1/2)",
          "value": 0.745
        }
      ]
    },
    {
      "resolution_limits": [2.960,2.880],
      "number_observations_unique": 355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.194
        },
        {
          "type": "R(meas)",
          "value": 0.211
        },
        {
          "type": "R(pim)",
          "value": 0.228
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.805
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.960],
      "number_observations_unique": 347,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.157
        },
        {
          "type": "R(meas)",
          "value": 0.171
        },
        {
          "type": "R(pim)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.100
        },
        {
          "type": "CC(1/2)",
          "value": 0.915
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "R(meas)",
          "value": 0.146
        },
        {
          "type": "R(pim)",
          "value": 0.139
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.200
        },
        {
          "type": "CC(1/2)",
          "value": 0.954
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.120],
      "number_observations_unique": 350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.108
        },
        {
          "type": "R(meas)",
          "value": 0.118
        },
        {
          "type": "R(pim)",
          "value": 0.112
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.951
        }
      ]
    },
    {
      "resolution_limits": [3.340,3.230],
      "number_observations_unique": 353,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "R(meas)",
          "value": 0.099
        },
        {
          "type": "R(pim)",
          "value": 0.088
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.700
        },
        {
          "type": "CC(1/2)",
          "value": 0.971
        }
      ]
    },
    {
      "resolution_limits": [3.470,3.340],
      "number_observations_unique": 373,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.104
        },
        {
          "type": "R(meas)",
          "value": 0.113
        },
        {
          "type": "R(pim)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.630,3.470],
      "number_observations_unique": 343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "R(meas)",
          "value": 0.121
        },
        {
          "type": "R(pim)",
          "value": 0.066
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.975
        }
      ]
    },
    {
      "resolution_limits": [3.820,3.630],
      "number_observations_unique": 379,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "R(pim)",
          "value": 0.056
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.982
        }
      ]
    },
    {
      "resolution_limits": [4.060,3.820],
      "number_observations_unique": 356,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.600
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.380,4.060],
      "number_observations_unique": 366,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.500
        },
        {
          "type": "CC(1/2)",
          "value": 0.992
        }
      ]
    },
    {
      "resolution_limits": [4.820,4.380],
      "number_observations_unique": 373,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.993
        }
      ]
    },
    {
      "resolution_limits": [5.510,4.820],
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 6.400
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [6.940,5.510],
      "number_observations_unique": 372,
      "quality_factors": [
        {
          "type": "R(pim)",
          "value": 0.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.000
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.940],
      "number_observations_unique": 419,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.300
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.650
High resolution limit [Å]	2.560	6.940	2.600
R(merge)	0.1480	-	0.5250
R(meas)	0.1610	-	0.5750
R(pim)	0.0790	-	0.8040
CC(1/2)	-	0.995	0.571
Completeness [%]	99.9	100.0	100.0
Multiplicity	6.1	5.3	5.5

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	R(meas)	R(pim)	CC(1/2)	Completeness [%]	Multiplicity
50.000	-	6.940	-	-	-	0.995	100.0	5.3
6.940	-	5.510	-	-	0.0400	0.995	100.0	6.0
5.510	-	4.820	-	-	0.0490	0.991	99.7	6.4
4.820	-	4.380	-	-	0.0440	0.993	100.0	6.3
4.380	-	4.060	-	-	0.0390	0.992	100.0	6.5
4.060	-	3.820	-	-	0.0460	0.992	100.0	6.6
3.820	-	3.630	0.0830	0.0930	0.0560	0.982	100.0	6.6
3.630	-	3.470	0.1110	0.1210	0.0660	0.975	100.0	6.6
3.470	-	3.340	0.1040	0.1130	0.0810	0.975	100.0	6.6
3.340	-	3.230	0.0900	0.0990	0.0880	0.971	100.0	6.7
3.230	-	3.120	0.1080	0.1180	0.1120	0.951	100.0	6.4
3.120	-	3.040	0.1340	0.1460	0.1390	0.954	100.0	6.2
3.040	-	2.960	0.1570	0.1710	0.1860	0.915	100.0	6.1
2.960	-	2.880	0.1940	0.2110	0.2280	0.805	99.7	6.0
2.880	-	2.820	0.2080	0.2270	0.3380	0.745	100.0	5.8
2.820	-	2.760	0.2700	0.2930	0.4870	0.726	100.0	5.8
2.760	-	2.700	0.3270	0.3570	0.4800	0.908	100.0	5.8
2.700	-	2.650	0.4270	0.4670	0.5610	0.687	99.7	5.5
2.650	-	2.600	0.5250	0.5750	0.8040	0.571	100.0	5.5
2.600	-	2.560	0.7650	0.8390	0.7100	0.435	98.9	5.1